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Compound Detail

CHEMBL5170692

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O=C(/C=C/c1ccccc1)c1ccc(NC(=O)c2cccs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170692
Phase Preclinical
Structure Type MOL
InChI Key VENPPLQAZQTPHS-MDWZMJQESA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
4.90
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15NO2S
MW 333.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.33

Activity Summary

EC50 4 meas. best 4.92
IC50 3 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.42 5.15 3800.0 3
HCT-116
CHEMBL394
 EC50 4.92 4.86 12000.0 2
HT-29
CHEMBL384
 EC50 4.55 4.55 28000.0 1
DLD-1
CHEMBL614285
 EC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3800.0 nM 5.42 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
Unchecked IC50 = 4700.0 nM 5.33 Inhibition of human mitochondrial HSP60 expressed in Escherichia coli Rosetta 2 ... 36356534
HCT-116 EC50 = 12000.0 nM 4.92 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36356534
HCT-116 EC50 = 16000.0 nM 4.8 Cytotoxicity against p53-/- human HCT-116 cells assessed as reduction in cell vi... 36356534
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
HT-29 EC50 = 28000.0 nM 4.55 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36356534
DLD-1 EC50 = 35000.0 nM 4.46 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability i... 36356534

Literature References

PubMed DOI Target Context # Activities
36356534 10.1016/j.bmc.2022.117072 Unchecked 7
36356534 10.1016/j.bmc.2022.117072 HCT-116 2
36356534 10.1016/j.bmc.2022.117072 DLD-1 1
36356534 10.1016/j.bmc.2022.117072 HT-29 1
36356534 10.1016/j.bmc.2022.117072 FHC 1

Data from ChEMBL 36 via Core Engine